3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl-methylamino]propanoic acid

C15H17ClN4O4 — CID 122002325

IUPAC3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C15H17ClN4O4/c1-20(8-6-13(21)22)15(23)17-7-5-12-18-14(19-24-12)10-3-2-4-11(16)9-10/h2-4,9H,5-8H2,1H3,(H,17,23)(H,21,22)
InChIKeyRDRRWEWVLYZNGA-UHFFFAOYSA-N
MW352.78 g/mol
LogP2.05
Rot. Bonds7

About 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl-methylamino]propanoic acid

3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl-methylamino]propanoic acid (PubChem CID 122002325) has the molecular formula C15H17ClN4O4 and a molecular weight of 352.78 g/mol. Its IUPAC name is 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl-methylamino]propanoic acid
PubChem CID122002325
Molecular FormulaC15H17ClN4O4
Molecular Weight352.78 g/mol
Exact Mass352.09
IUPAC Name3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCCc1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C15H17ClN4O4/c1-20(8-6-13(21)22)15(23)17-7-5-12-18-14(19-24-12)10-3-2-4-11(16)9-10/h2-4,9H,5-8H2,1H3,(H,17,23)(H,21,22)
InChIKeyRDRRWEWVLYZNGA-UHFFFAOYSA-N
XLogP2.05
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-(dimethylamino)ethyl]propanamide
CID 110330804
(2R)-2-amino-N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide
CID 119326200
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methyl-3-(methylamino)propanamide
CID 119787997
3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propylcarbamoyl-methylamino]propanoic acid
CID 122009623
(2S)-2-amino-N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-methylpentanamide;hydrochloride
CID 119788016
2-amino-N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]pentanamide
CID 119326202
3-[methyl-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylcarbamoyl]amino]propanoic acid
CID 106420593
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-6-methylpyridine-3-carboxamide
CID 71931147
3-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1,1-dimethylurea
CID 110324015
1-amino-N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentane-1-carboxamide
CID 119326198
3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]propan-2-amine
CID 54924452

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl-methylamino]propanoic acid (CID 122002325) is 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)NCCc1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl-methylamino]propanoic acid?
The InChIKey is RDRRWEWVLYZNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O4/c1-20(8-6-13(21)22)15(23)17-7-5-12-18-14(19-24-12)10-3-2-4-11(16)9-10/h2-4,9H,5-8H2,1H3,(H,17,23)(H,21,22).
What are the key properties of 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl-methylamino]propanoic acid?
3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl-methylamino]propanoic acid has a molecular weight of 352.78 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethylcarbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122002325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).